6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C28H29N7O — CID 176676413

IUPAC6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(Nc3nc(-c4ccc(-n5cnc(C6CC6)c5)cc4)ncc3CN)cc21
InChIInChI=1S/C28H29N7O/c1-28(2)15-31-27(36)22-10-7-20(11-23(22)28)33-26-19(12-29)13-30-25(34-26)18-5-8-21(9-6-18)35-14-24(32-16-35)17-3-4-17/h5-11,13-14,16-17H,3-4,12,15,29H2,1-2H3,(H,31,36)(H,30,33,34)
InChIKeyOSRFUXAAPFFMSM-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.43
Rot. Bonds6

About 6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 176676413) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID176676413
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(Nc3nc(-c4ccc(-n5cnc(C6CC6)c5)cc4)ncc3CN)cc21
InChIInChI=1S/C28H29N7O/c1-28(2)15-31-27(36)22-10-7-20(11-23(22)28)33-26-19(12-29)13-30-25(34-26)18-5-8-21(9-6-18)35-14-24(32-16-35)17-3-4-17/h5-11,13-14,16-17H,3-4,12,15,29H2,1-2H3,(H,31,36)(H,30,33,34)
InChIKeyOSRFUXAAPFFMSM-UHFFFAOYSA-N
XLogP4.43
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 176676413) is 6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2ccc(Nc3nc(-c4ccc(-n5cnc(C6CC6)c5)cc4)ncc3CN)cc21.
What is the InChIKey of 6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is OSRFUXAAPFFMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c1-28(2)15-31-27(36)22-10-7-20(11-23(22)28)33-26-19(12-29)13-30-25(34-26)18-5-8-21(9-6-18)35-14-24(32-16-35)17-3-4-17/h5-11,13-14,16-17H,3-4,12,15,29H2,1-2H3,(H,31,36)(H,30,33,34).
What are the key properties of 6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 479.59 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(aminomethyl)-2-[4-(4-cyclopropylimidazol-1-yl)phenyl]pyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 176676413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).